6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

C21H28F3N7O3 — CID 177015841

IUPAC6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(Cc2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C11H16N4O2.C10H12F3N3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(11(16)17)13-12-9;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-3H,4-8H2,1H3,(H,16,17);4-5,7H,1-3,6H2,(H,15,16)
InChIKeyCBBBVJMCWYDFOJ-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.01
Rot. Bonds5

About 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015841) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015841
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(Cc2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C11H16N4O2.C10H12F3N3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(11(16)17)13-12-9;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-3H,4-8H2,1H3,(H,16,17);4-5,7H,1-3,6H2,(H,15,16)
InChIKeyCBBBVJMCWYDFOJ-UHFFFAOYSA-N
XLogP2.01
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2,6-Difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyridazine-3-carboxylic acid
CID 149845695
6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 171400025
tert-butyl 6-[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 171557301
methyl 6-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylate
CID 171557814
6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 171558005
6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid
CID 171558591
5-[[2-(4,4-Difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid
CID 172810375
6-(2,6-Difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]pyridazine-3-carboxylic acid
CID 175721025
Tert-butyl 6-[[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-3-carboxylate
CID 176179870
6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxamide
CID 176306863
4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
CID 177015574
propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 177015656

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (CID 177015841) is 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is CN1CCN(Cc2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1.
What is the InChIKey of 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CBBBVJMCWYDFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.C10H12F3N3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(11(16)17)13-12-9;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-3H,4-8H2,1H3,(H,16,17);4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 483.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).